MMsINC Database Search


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MMsINC code: MMs00837367

Type: Ionized
Formula: C₁₅H₉NO₅-2

SMILES:

O=C(c1cc(C(=O)[O-])c(cc1)C(=O)[O-])c1ccc(N)cc1

InChI:

InChI=1/C15H11NO5/c16-10-4-1-8(2-5-10)13(17)9-3-6-11(14(18)19)12(7-9)15(20)21/h1-7H,16H2,(H,18,19)(H,20,21)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8968 kcal/mol

Physical Properties
Molecular Weight: 283.239 g/mol	logS: -3.63827	SlogP: -0.7732	Reactive groups: 0

Topological Properties
Globularity: 0.0645119	Sterimol/B1: 2.93276	Sterimol/B2: 3.27477	Sterimol/B3: 3.75455
Sterimol/B4: 6.11875	Sterimol/L: 15.1449

Surface and Volume Properties
Accessible surface: 479.808	Positive charged surface: 206.283	Negative charged surface: 273.525	Volume: 246.375
Hydrophobic surface: 224.691	Hydrophilic surface: 255.117

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00837366
CHEMDIV-ZINC00191053